+Results of combinations of \ci{} and \cs{} revealed two additional metastable structures different to these obtained by a naive relaxation.
+Small displacements result in a structure of a \hkl<1 1 0> C-C DB and in a structure of a twofold coordinated Si atom located in between two substitutional C atoms residing on regular Si lattice sites.
+Both structures are lower in energy compared to the respetive counterparts.
+These results, for the most part, compare well with results gained in previous studies \cite{leary97,capaz98,liu02} and show an astonishingly good agreement with experiment \cite{song90_2}.
+Again, spin polarized calculations are revealed necessary.
+A net magnetization of two electrons is observed for the \hkl<1 1 0> C-C DB configuration, which constitutes the ground state.
+A repulsive interaction is observed for C$_{\text{s}}$ at lattice sites along \hkl[1 1 0] due to tensile strain originating from both, the C$_{\text{i}}$ DB and the C$_{\text{s}}$ atom.
+All other investigated configurations show attractive interactions, which suggest an energetically favorable agglomeration of C$_{\text{i}}$ and C$_{\text{s}}$ except for separations along one of the \hkl<1 1 0> directions.
+Although the most favorable configuration exhibits a C-C bond, migration paths show large barriers exceeding \unit[2.2]{eV} for transitions into the ground state.
+As before, structures other than the ground-state configuration are assumed to arise more likely.
+Thus, agglomeration of C defects in contrast to C clustering is again reinforced by these findings.
+
+C$_{\text{i}}$ and vacancies are found to efficiently react with each other exhibiting activation energies as low as \unit[0.1]{eV} and \unit[0.6]{eV} resulting in stable C$_{\text{s}}$ configurations.
+In addition, a highly attractive interaction exhibiting a large capture radius, effective independent of the orientation and the direction of separation of the defects, is observed.
+Accordingly, the formation of C$_{\text{s}}$ is very likely to occur.
+Comparatively high energies necessary for the reverse process reveal this configuration to be extremely stable.
+Thus, C interstitials and vacancies located close together are assumed to end up in a configuration of \cs{}.
+
+Investigating configurations of C$_{\text{s}}$ and Si$_{\text{i}}$, formation energies higher than that of the C$_{\text{i}}$ \hkl<1 0 0> DB were obtained keeping up previously derived assumptions concerning the ground state of C$_{\text{i}}$ in otherwise perfect Si.
+However, a small capture radius is identified for the respective interaction that might prevent the recombination of defects exceeding a separation of \unit[0.6]{nm} into the ground-state configuration.
+In addition, a rather small activation energy of \unit[0.77]{eV} allows for the formation of a C$_{\text{s}}$-Si$_{\text{i}}$ pair originating from the C$_{\text{i}}$ \hkl<1 0 0> DB structure by thermally activated processes.
+Low diffusion barriers of \si{} enable further separation of the defect pair.
+Thus, elevated temperatures might lead to configurations of C$_{\text{s}}$ and a remaining Si atom in the near interstitial lattice, which is likewise supported by the result of the MD run.
+
+% maybe preliminary conclusions here ...
+
+Classical potential MD calculations targeting the direct simulation of SiC precipitation in Si are adopted.
+Therefore, the necessary amount of C is gradually incorporated into a large c-Si host.
+Simulations at temperatures used in IBS result in structures dominated by the C$_{\text{i}}$ \hkl<1 0 0> DB and its combinations if C is inserted into the total volume.
+Incorporation into volumes $V_2$ and $V_3$, which correspond to the volume of the expected precipitate and the volume containing the necessary amount of Si, lead to an amorphous SiC-like structure within the respective volume.
+Both results are not expected with respect to the outcome of the IBS experiments.
+In the first case, i.e. the low C concentration simulations, \ci{} \hkl<1 0 0> DBs are indeed formed.
+However, sufficient defect agglomeration is not observed.
+In the second case, i.e. the high C concentration simulations, crystallization of the amorphous structure, which is not expected at prevailing temperatures, is likewise not observed.
+
+Limitations of the MD technique in addition to overestimated bond strengths due to the short range potential are identified to be responsible.
+The approach of using increased temperatures during C insertion is followed to work around this problem termed {\em potential enhanced slow phase space propagation}.
+Higher temperatures are justified for severeal reasons.
+Elevated temperatures are expected to compensate the overestimated diffusion barriers and accelerate strcutural evolution.
+In addition, formation of SiC is also observed at higher implantation temperatures \cite{nejim95,lindner01} and temperatures in the implantation region is definetly higher than the temperature determined experimentally at the surface of the sample.
+Furthermore, the present study focuses on structural transitions in a system far from equilibrium.
+
+No significant change is observed for high C concentrations at increased temperatures.
+The amorphous phase is maintained.
+The huge amount of damage hampers identification of investigated structures, which in many cases lost the alignment to the c-Si host.
+Obviously, inccorporation of a high quantity of C into a small volume within a short period of time creates damage, which decelerates structural evolution.
+For the low C concentrations, time scales are still too low to observe C agglomeration.
+However, a phase transition of the C$_{\text{i}}$-dominated into a clearly C$_{\text{s}}$-dominated structure is observed.
+The amount of \cs{} increases with increasing temperature.
+Diamond and graphite like bonds as well as the artificial bonds due to the cut-off are reduced.
+Loose structures of stretched SiC, which are adjusted to the Si lattice with respect to the lattice constant and alignment, are identified.
+\si{} is often found in the direct surrounding.
+Entropic contributions are assumed to be responsible for these structures at elevated temperatures that deviate from the ground state at 0 K.
+Indeed, utilizing increased temperatures is assumed to constitute a necessary condition to simulate IBS of 3C-SiC in c-Si.
+
+
+% todo - sync with respective conclusion chapter